Thanks for the replies. Using join_vectorfiles is working well. I have a
follow up question. I've been able to replicate the tutorials, and a
supercell of my own, but when I use fold2bloch on a single unit cell
with folds of 1:1:1 the weights in the case.f2b file are all 1. Do you
have any comment on why this might be?
Best Regards,
Tristan
On 2017-10-18 9:12 AM, Rubel, Oleg wrote:
Either solution (Peter’s or Maciej’s) should work. The user’s choice might
depend on the size of the vector files.
If you process individual *.vector_X files with fold2Bloch, it will warn that
the number of k-points is less than in the klist-file. This warning can be
ignored since k-points are split between *.vector_X files.
Thanks
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
On Oct 18, 2017, at 10:38, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote:
There is a join_vectorfile utility which combines the parallel vector files
into a single one.
On 10/17/2017 07:21 PM, Tristan de Boer wrote:
Dear WIEN2k Users,
I'm trying to use Fold2Bloch for a calculation in which I've done
'x lapw1 -c -p -band'. In this case, the case.vector file is empty, and
I have several case.vector_# files. If I simply execute fold2bloch using
the case.vector_1 as an input it warns me that the case.klist file has
more K-points than the vector file. Is there a way to provide as input
multiple case.vector_# files, or can I only use this program having done
'x lapw1 -c -band' in a non-parallel mode?
Best Regards,
Tristan
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